(2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamide hydrochloride

• ChemBase ID: 212082
• Molecular Formular: C23H30ClN3O3S
• Molecular Mass: 464.0206
• Monoisotopic Mass: 463.16964052
• SMILES: C(=O)(N[C@H](C(=O)NCc1ccc(cc1)OC)CCSC)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)OC)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H29N3O3S.ClH/c1-29-19-9-7-16(8-10-19)14-25-22(27)20(11-12-30-2)26-23(28)21-13-17-5-3-4-6-18(17)15-24-21;/h3-10,20-21,24H,11-15H2,1-2H3,(H,25,27)(H,26,28);1H/t20-,21-;/m0./s1
• InChIKey: NDLZBBIIVCBFKA-GUTACTQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamide hydrochloride
• IUPAC Traditional name: (2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamide hydrochloride

Database IDs

• PubChem SID: 164267992
• PubChem CID: 52994143

CALCULATED PROPERTIES

• Acid pKa: 12.383188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31471106
• LogD (pH = 7.4): 1.966082
• Log P: 2.3598673
• Molar Refractivity: 120.6263 cm^3
• Polarizability: 47.121758 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds